N-(3-acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

• ChemBase ID: 198297
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H25N3O2/c1-15(29)16-8-7-9-17(14-16)26-22(30)25-13-12-24(4,23(25,2)3)20-21(25)28-19-11-6-5-10-18(19)27-20/h5-11,14H,12-13H2,1-4H3,(H,26,30)
• InChIKey: MAMCMNZFJJCLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

Database IDs

• PubChem SID: 164254207
• PubChem CID: 3159356

CALCULATED PROPERTIES

• Acid pKa: 13.288065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5595717
• LogD (pH = 7.4): 4.559579
• Log P: 4.5595794
• Molar Refractivity: 115.2538 cm^3
• Polarizability: 45.70976 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds